Isomeric Structures of Furoxan-Fused [2,2]paracyclophane-A DFT Study

Türker, Burhan Lemi
Gümüş, Selçuk
The present study theoretically deals with furoxan-fused [2,2]paracyclophane systems and some structures possibly involved in their isomerization processes. These intermediate structures are certain di- and tetra-nitroso derivatives and systems having dioxadiazatidine ring(s). Computationally, B3LYP/6-31G(d,p) level of density functional theory has been employed. Certain properties of the systems, such as geometries, energies, and aromaticity of the benzenoid rings, are harvested and discussed.


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Self-assembly is a process in which an irregular system transforms into a regular pattern or an organized structure through local interactions between the components of the material without any external influence. Therefore, self-assembly has great potential in the synthesis and manufacture of new materials. Although the main focus in the literature is mostly on self-assembly at the molecular level, there are many exciting applications of the self-assembling processes at larger scales. Space and time-varyin...
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Ab initio restricted Hartree-Fock and density function theory calculations using BLYP, B3LYP and B3PW91 functionals were carried out to study molecular structure and vibrational spectrum of 1,2-bis(2-pyridyl)ethylene (which is abbreviated as bpe). Comparison of calculated and experimental results indicates the density functional B3LYP and BLYP/6-311G* methods are more accurate in predicting fundamental vibrational frequencies than the scaled other approaches. On the basis of calculated results, assignment o...
Interatomic potentials with multi-body interactions
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Various model potentials comprising two‐ and three‐body interactions are analyzed comparatively. In this study Tersoff (T), Tersoff‐Dodson (TD), Stillinger‐Weber (SW), and Pearson‐Takai‐Halicioglu‐Tiller (PTHT) potentials are included and their capabilities in reproducing various bulk, surface, and small cluster properties of silicon are investigated. For a proper comparison properties of small Si clusters are also calculated in this work using the PTHT function. Applicability and limitations of each potent...
Isomerization of 4,6-DinitrobenzofuroxanA DFT Study
Türker, Burhan Lemi (2011-01-01)
The present study concentrates on the isomerization process of 4,6-dinitrobenzofuroxan and the monoionic forms of its bicyclic isomers. The ionic forms shed some light on the stability of those isomers in an ionizing electric field or static charging. To achieve the goals of the study, certain density functional theory (DFT) calculations have been carried out at the restricted and unrestricted levels of B3LYP using 6-31G(d) and 6-311+G(d,p) basis sets. The stabilities and some other quantum chemical propert...
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A fully-coupled hydrodynamic and morphologic CFD model is presented for simulating backfilling processes around structures. The hydrodynamic model is based on Reynolds-averaged Navier-Stokes equations, coupled with two-equation k-ω turbulence closure. The sediment transport model consists of separate bed and suspended load descriptions, the latter based on a turbulent diffusion equation coupled with a reference concentration function near the sea bed boundary. Bed morphology is based on the sediment continu...
Citation Formats
B. L. Türker and S. Gümüş, “Isomeric Structures of Furoxan-Fused [2,2]paracyclophane-A DFT Study,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 487–502, 2012, Accessed: 00, 2020. [Online]. Available: